MMsINC Database Search


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MMsINC code: MMs03204439

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C1C=CNc2c1c1ncn(c1cc2)C

InChI:

InChI=1/C11H9N3O/c1-14-6-13-11-8(14)3-2-7-10(11)9(15)4-5-12-7/h2-6H,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9896 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -2.22137	SlogP: 2.0544	Reactive groups: 1

Topological Properties
Globularity: 0.00842714	Sterimol/B1: 2.10578	Sterimol/B2: 2.51361	Sterimol/B3: 4.08501
Sterimol/B4: 4.76226	Sterimol/L: 12.2902

Surface and Volume Properties
Accessible surface: 379.769	Positive charged surface: 257.524	Negative charged surface: 122.245	Volume: 185.75
Hydrophobic surface: 296.898	Hydrophilic surface: 82.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.